• 文献标题:   Computational Research of Electronic and Magnetic Properties of Nonmetal Doping of Graphene-Like ZnO Monolayer
  • 文献类型:   Article
  • 作  者:   WEN JQ, ZHANG JM, YANG X, WU H
  • 作者关键词:   gzno monolayer, electronic structure, magnetic propertie, firstprinciples method
  • 出版物名称:   JOURNAL OF SUPERCONDUCTIVITY NOVEL MAGNETISM
  • ISSN:   1557-1939 EI 1557-1947
  • 通讯作者地址:   Xian Shiyou Univ
  • 被引频次:   1
  • DOI:   10.1007/s10948-017-4403-z
  • 出版年:   2018

▎ 摘  要

In this paper, the geometrical, electronic, and magnetic properties of nonmetal (B, C, N, F, Si, P, or S) atom doping of g-ZnO monolayer supercell have been comprehensively calculated using the first-principle method. The structural optimization implies that nonmetal atom doping of g-ZnO monolayer leads to the structural distortion around the doping atoms compared with pure g-ZnO sheet. We find that g-ZnO monolayer with one O atom per supercell substituted by one B or C atom is ferromagnetic half metal, and that substituted by one N, Si, or P atom exhibits a ferromagnetic semiconductor feature, while that substituted by one F or S atom appears to be nonmagnetic semiconductor. The total magnetic moments mainly originates from the spin polarization of the doping atom (B, C, N, Si, and P), and the rest comes from the nearest Zn and O atoms.